N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-ethyl-N-(4-fluorophenyl)butanamide

C16H20FNO3S — CID 3238494

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-ethyl-N-(4-fluorophenyl)butanamide
SMILESCCC(CC)C(=O)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1
InChIInChI=1S/C16H20FNO3S/c1-3-12(4-2)16(19)18(14-7-5-13(17)6-8-14)15-9-10-22(20,21)11-15/h5-10,12,15H,3-4,11H2,1-2H3
InChIKeyBJUFBUYLSAPFNL-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.91
Rot. Bonds5

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-ethyl-N-(4-fluorophenyl)butanamide

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-ethyl-N-(4-fluorophenyl)butanamide (PubChem CID 3238494) has the molecular formula C16H20FNO3S and a molecular weight of 325.41 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-ethyl-N-(4-fluorophenyl)butanamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-ethyl-N-(4-fluorophenyl)butanamide
PubChem CID3238494
Molecular FormulaC16H20FNO3S
Molecular Weight325.41 g/mol
Exact Mass325.11
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-ethyl-N-(4-fluorophenyl)butanamide
SMILESCCC(CC)C(=O)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1
InChIInChI=1S/C16H20FNO3S/c1-3-12(4-2)16(19)18(14-7-5-13(17)6-8-14)15-9-10-22(20,21)11-15/h5-10,12,15H,3-4,11H2,1-2H3
InChIKeyBJUFBUYLSAPFNL-UHFFFAOYSA-N
XLogP2.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-ethyl-N-(4-fluorophenyl)butanamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-ethyl-N-(4-fluorophenyl)butanamide (CID 3238494) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-ethyl-N-(4-fluorophenyl)butanamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-ethyl-N-(4-fluorophenyl)butanamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-ethyl-N-(4-fluorophenyl)butanamide is CCC(CC)C(=O)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-ethyl-N-(4-fluorophenyl)butanamide?
The InChIKey is BJUFBUYLSAPFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3S/c1-3-12(4-2)16(19)18(14-7-5-13(17)6-8-14)15-9-10-22(20,21)11-15/h5-10,12,15H,3-4,11H2,1-2H3.
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-ethyl-N-(4-fluorophenyl)butanamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-ethyl-N-(4-fluorophenyl)butanamide has a molecular weight of 325.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-ethyl-N-(4-fluorophenyl)butanamide is sourced from PubChem (CID 3238494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).